diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate

About diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate

diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate (PubChem CID 153388220) has the molecular formula C23H25Cl2FN2O4 and a molecular weight of 483.37 g/mol. Its IUPAC name is diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate.

Molecular Properties

Compound Name	diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate
PubChem CID	153388220
Molecular Formula	C23H25Cl2FN2O4
Molecular Weight	483.37 g/mol
Exact Mass	482.12
IUPAC Name	diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate
SMILES	CCOC(=O)C(C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)C(=O)OCC
InChI	InChI=1S/C23H25Cl2FN2O4/c1-3-31-22(29)18(23(30)32-4-2)11-20(26)17-7-5-6-14-12-27-28(21(14)17)13-15-8-9-16(24)10-19(15)25/h8-10,12,18H,3-7,11,13H2,1-2H3/b20-17-
InChIKey	KWPSLPXNTNHMMB-JZJYNLBNSA-N
XLogP	5.39
TPSA	70.42 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.37
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate?

The IUPAC name of diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate (CID 153388220) is diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate.

What is the SMILES notation for diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate?

The canonical SMILES for diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate is CCOC(=O)C(C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)C(=O)OCC.

What is the InChIKey of diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate?

The InChIKey is KWPSLPXNTNHMMB-JZJYNLBNSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O4/c1-3-31-22(29)18(23(30)32-4-2)11-20(26)17-7-5-6-14-12-27-28(21(14)17)13-15-8-9-16(24)10-19(15)25/h8-10,12,18H,3-7,11,13H2,1-2H3/b20-17-.

What are the key properties of diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate?

diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate has a molecular weight of 483.37 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioate is sourced from PubChem (CID 153388220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).